2015-06-23 18:00:03 +02:00
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BEGIN_PROVIDER [ integer, nucl_num_aligned ]
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2014-05-13 13:57:58 +02:00
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implicit none
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BEGIN_DOC
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2015-06-23 18:00:03 +02:00
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! Number of nuclei algined
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2014-05-13 13:57:58 +02:00
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END_DOC
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PROVIDE ezfio_filename
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integer :: align_double
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nucl_num_aligned = align_double(nucl_num)
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2014-04-01 18:37:27 +02:00
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END_PROVIDER
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2014-05-13 13:57:58 +02:00
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BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
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implicit none
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BEGIN_DOC
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! Nuclear coordinates in the format (:, {x,y,z})
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END_DOC
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PROVIDE ezfio_filename
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double precision, allocatable :: buffer(:,:)
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nucl_coord = 0.d0
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allocate (buffer(nucl_num,3))
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buffer = 0.d0
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logical :: has
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call ezfio_has_nuclei_nucl_coord(has)
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if (.not.has) then
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print *, irp_here
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stop 1
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endif
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call ezfio_get_nuclei_nucl_coord(buffer)
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integer :: i,j
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do i=1,3
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do j=1,nucl_num
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nucl_coord(j,i) = buffer(j,i)
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enddo
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2014-04-11 01:53:15 +02:00
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enddo
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2014-05-13 13:57:58 +02:00
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deallocate(buffer)
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character*(64), parameter :: f = '(A16, 4(X,F12.6))'
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character*(64), parameter :: ft= '(A16, 4(X,A12 ))'
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double precision, parameter :: a0= 0.529177249d0
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call write_time(output_Nuclei)
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write(output_Nuclei,'(A)') ''
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write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
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write(output_Nuclei,'(A)') '==============================='
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write(output_Nuclei,'(A)') ''
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write(output_Nuclei,ft) &
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'================','============','============','============','============'
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write(output_Nuclei,*) &
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' Atom Charge X Y Z '
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write(output_Nuclei,ft) &
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'================','============','============','============','============'
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do i=1,nucl_num
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write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
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nucl_coord(i,1)*a0, &
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nucl_coord(i,2)*a0, &
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nucl_coord(i,3)*a0
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enddo
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write(output_Nuclei,ft) &
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'================','============','============','============','============'
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write(output_Nuclei,'(A)') ''
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2014-04-01 18:37:27 +02:00
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END_PROVIDER
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2014-05-13 13:57:58 +02:00
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2014-04-01 18:37:27 +02:00
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BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]
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2014-05-13 13:57:58 +02:00
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implicit none
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BEGIN_DOC
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! Transposed array of nucl_coord
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END_DOC
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integer :: i, k
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nucl_coord_transp = 0.d0
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do i=1,nucl_num
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nucl_coord_transp(1,i) = nucl_coord(i,1)
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nucl_coord_transp(2,i) = nucl_coord(i,2)
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nucl_coord_transp(3,i) = nucl_coord(i,3)
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enddo
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2014-04-01 18:37:27 +02:00
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END_PROVIDER
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2014-05-13 13:57:58 +02:00
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2014-04-01 18:37:27 +02:00
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BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]
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&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]
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2014-05-13 13:57:58 +02:00
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implicit none
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BEGIN_DOC
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! nucl_dist : Nucleus-nucleus distances
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! nucl_dist_2 : Nucleus-nucleus distances squared
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! nucl_dist_vec : Nucleus-nucleus distances vectors
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END_DOC
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integer :: ie1, ie2, l
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integer,save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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nucl_dist = 0.d0
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nucl_dist_2 = 0.d0
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nucl_dist_vec_x = 0.d0
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nucl_dist_vec_y = 0.d0
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nucl_dist_vec_z = 0.d0
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endif
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do ie2 = 1,nucl_num
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!DEC$ VECTOR ALWAYS
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!DEC$ VECTOR ALIGNED
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do ie1 = 1,nucl_num_aligned
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nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
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nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
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nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
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enddo
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!DEC$ VECTOR ALWAYS
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!DEC$ VECTOR ALIGNED
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do ie1 = 1,nucl_num_aligned
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nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +&
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nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
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nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
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nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
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ASSERT (nucl_dist(ie1,ie2) > 0.d0)
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enddo
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2014-04-11 01:53:15 +02:00
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enddo
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2014-05-13 13:57:58 +02:00
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2014-04-01 18:37:27 +02:00
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END_PROVIDER
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2014-05-13 13:57:58 +02:00
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2015-03-19 21:14:52 +01:00
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BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
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implicit none
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BEGIN_DOC
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! Centroid of the positive charges
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END_DOC
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integer :: l
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positive_charge_barycentre(1) = 0.d0
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positive_charge_barycentre(2) = 0.d0
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positive_charge_barycentre(3) = 0.d0
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do l = 1, nucl_num
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positive_charge_barycentre(1) += nucl_charge(l) * nucl_coord(l,1)
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positive_charge_barycentre(2) += nucl_charge(l) * nucl_coord(l,2)
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positive_charge_barycentre(3) += nucl_charge(l) * nucl_coord(l,3)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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2014-05-13 13:57:58 +02:00
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implicit none
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BEGIN_DOC
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! Nuclear repulsion energy
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END_DOC
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integer :: k,l
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double precision :: Z12, r2, x(3)
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nuclear_repulsion = 0.d0
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do l = 1, nucl_num
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do k = 1, nucl_num
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2014-10-15 15:19:34 +02:00
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if(k == l) then
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cycle
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2014-05-13 13:57:58 +02:00
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endif
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2014-10-15 15:19:34 +02:00
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Z12 = nucl_charge(k)*nucl_charge(l)
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x(1) = nucl_coord(k,1) - nucl_coord(l,1)
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x(2) = nucl_coord(k,2) - nucl_coord(l,2)
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x(3) = nucl_coord(k,3) - nucl_coord(l,3)
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r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
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nuclear_repulsion += Z12/dsqrt(r2)
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2014-05-13 13:57:58 +02:00
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enddo
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2014-04-01 18:37:27 +02:00
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enddo
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2014-05-13 13:57:58 +02:00
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nuclear_repulsion *= 0.5d0
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call write_time(output_Nuclei)
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call write_double(output_Nuclei,nuclear_repulsion, &
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'Nuclear repulsion energy')
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2014-04-11 01:53:15 +02:00
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END_PROVIDER
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2014-05-13 13:57:58 +02:00
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2017-01-13 13:15:51 +01:00
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BEGIN_PROVIDER [ character*(128), element_name, (54)]
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2015-01-07 16:48:03 +01:00
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BEGIN_DOC
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! Array of the name of element, sorted by nuclear charge (integer)
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END_DOC
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element_name(1) = 'H'
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element_name(2) = 'He'
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element_name(3) = 'Li'
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element_name(4) = 'Be'
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element_name(5) = 'B'
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element_name(6) = 'C'
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element_name(7) = 'N'
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element_name(8) = 'O'
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element_name(9) = 'F'
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element_name(10) = 'Ne'
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element_name(11) = 'Na'
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element_name(12) = 'Mg'
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element_name(13) = 'Al'
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element_name(14) = 'Si'
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element_name(15) = 'P'
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element_name(16) = 'S'
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element_name(17) = 'Cl'
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element_name(18) = 'Ar'
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element_name(19) = 'K'
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element_name(20) = 'Ca'
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element_name(21) = 'Sc'
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element_name(22) = 'Ti'
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element_name(23) = 'V'
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element_name(24) = 'Cr'
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element_name(25) = 'Mn'
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element_name(26) = 'Fe'
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element_name(27) = 'Co'
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element_name(28) = 'Ni'
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element_name(29) = 'Cu'
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element_name(30) = 'Zn'
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element_name(31) = 'Ga'
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element_name(32) = 'Ge'
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element_name(33) = 'As'
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element_name(34) = 'Se'
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element_name(35) = 'Br'
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element_name(36) = 'Kr'
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2017-01-13 13:15:51 +01:00
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element_name(37) = 'Rb'
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element_name(38) = 'Sr'
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element_name(39) = 'Y'
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element_name(40) = 'Zr'
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element_name(41) = 'Nb'
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element_name(42) = 'Mo'
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element_name(43) = 'Tc'
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element_name(44) = 'Ru'
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element_name(45) = 'Rh'
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element_name(46) = 'Pd'
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element_name(47) = 'Ag'
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element_name(48) = 'Cd'
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element_name(49) = 'In'
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element_name(50) = 'Sn'
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element_name(51) = 'Sb'
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element_name(52) = 'Te'
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element_name(53) = 'I'
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element_name(54) = 'Xe'
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2015-01-07 16:48:03 +01:00
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END_PROVIDER
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